5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(1S)-1-phenylpropyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 783255
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N[C@H](c1ccccc1)CC
• Canonical SMILES: CC[C@@H](c1ccccc1)NC(=O)c1noc(c1)CN1CCC(CC1)O
• InChI: InChI=1S/C19H25N3O3/c1-2-17(14-6-4-3-5-7-14)20-19(24)18-12-16(25-21-18)13-22-10-8-15(23)9-11-22/h3-7,12,15,17,23H,2,8-11,13H2,1H3,(H,20,24)/t17-/m0/s1
• InChIKey: IGIZPAOWNDOUQJ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(1S)-1-phenylpropyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(1S)-1-phenylpropyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(1S)-1-phenylpropyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.314969
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25673983
• LogD (pH = 7.4): 1.5288781
• Log P: 1.640986
• Molar Refractivity: 96.803 cm^3
• Polarizability: 36.74223 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.38
• LOG S: -2.03
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6